CID 135511227

4,5-dibenzyl-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H24N2OS/c1-3-16(2)26-22-23-20(15-18-12-8-5-9-13-18)19(21(25)24-22)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,24,25)
InChIKey
BBPFVQQQSSCKEW-UHFFFAOYSA-N
Compound name
4,5-dibenzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.16095 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.168226 187.2
[M+Na]+ 387.150168 194.3
[M-H]- 363.153674 192.6
[M+NH4]+ 382.194773 196.7
[M+K]+ 403.124108 186.0
[M+H-H2O]+ 347.158210 177.0
[M+HCOO]- 409.159151 200.5
[M+CH3COO]- 423.174801 196.0
[M+Na-2H]- 385.135616 187.3
[M]+ 364.16040142 188.9
[M]- 364.16149858 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.